3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol

C23H22ClN3O2 — CID 24941248

IUPAC3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol
SMILESC[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMMGKIHLBFPJYJL-HNNXBMFYSA-N
MW407.90 g/mol
LogP5.64
Rot. Bonds7

About 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol

3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol (PubChem CID 24941248) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol
PubChem CID24941248
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol
SMILESC[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMMGKIHLBFPJYJL-HNNXBMFYSA-N
XLogP5.64
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol (CID 24941248) is 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol is C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1.
What is the InChIKey of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol?
The InChIKey is MMGKIHLBFPJYJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol?
3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol has a molecular weight of 407.90 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-ol is sourced from PubChem (CID 24941248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).